Crystallography Open Database

Information card for entry 4512736

Preview

Coordinates	4512736.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H26 Cu N6 O9
Calculated formula	C20 H26 Cu N6 O9
Title of publication	A New Quartz-like Metal‒Organic Framework Constructed from a Versatile Pyrazole-Based Spacer
Authors of publication	Guedes, Guilherme P.; Santos, Igor F.; Mercante, Luiza A.; Speziali, Nivaldo L.; Resende, Jackson A. L. C.; Bernardino, Alice M. R.; Andruh, Marius; Vaz, Maria G. F.
Journal of publication	Crystal Growth & Design
Year of publication	2015
Journal volume	15
Journal issue	3
Pages of publication	1027
a	11.3128 ± 0.0016 Å
b	11.3128 ± 0.0016 Å
c	34.111 ± 0.007 Å
α	90°
β	90°
γ	120°
Cell volume	3780.6 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	178
Hermann-Mauguin space group symbol	P 61 2 2
Hall space group symbol	P 61 2 (0 0 5)
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0668
Weighted residual factors for all reflections included in the refinement	0.068
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4512736.cif
134744	2015-04-04	cif/ Updating files of 4512735, 4512736 Original log message: Adding full bibliography for 4512735--4512736.cif.	4512736.cif
132137	2015-02-21	cif/ Adding structures of 4512736 via cif-deposit CGI script.	4512736.cif